(2S)-2-[[(2S)-2-[[(3S,4S)-4-acetamido-3-hydroxy-6-methylheptanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid

C21H39N3O6 — CID 10574622

IUPAC(2S)-2-[[(2S)-2-[[(3S,4S)-4-acetamido-3-hydroxy-6-methylheptanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
SMILESCC(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C21H39N3O6/c1-11(2)8-15(22-14(7)25)17(26)10-18(27)23-16(9-12(3)4)20(28)24-19(13(5)6)21(29)30/h11-13,15-17,19,26H,8-10H2,1-7H3,(H,22,25)(H,23,27)(H,24,28)(H,29,30)/t15-,16-,17-,19-/m0/s1
InChIKeyVOYYEFHEBPGESS-DWRORGKVSA-N
MW429.56 g/mol
LogP1.04
Rot. Bonds13

About (2S)-2-[[(2S)-2-[[(3S,4S)-4-acetamido-3-hydroxy-6-methylheptanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-2-[[(3S,4S)-4-acetamido-3-hydroxy-6-methylheptanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid (PubChem CID 10574622) has the molecular formula C21H39N3O6 and a molecular weight of 429.56 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(3S,4S)-4-acetamido-3-hydroxy-6-methylheptanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(3S,4S)-4-acetamido-3-hydroxy-6-methylheptanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
PubChem CID10574622
Molecular FormulaC21H39N3O6
Molecular Weight429.56 g/mol
Exact Mass429.28
IUPAC Name(2S)-2-[[(2S)-2-[[(3S,4S)-4-acetamido-3-hydroxy-6-methylheptanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
SMILESCC(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C21H39N3O6/c1-11(2)8-15(22-14(7)25)17(26)10-18(27)23-16(9-12(3)4)20(28)24-19(13(5)6)21(29)30/h11-13,15-17,19,26H,8-10H2,1-7H3,(H,22,25)(H,23,27)(H,24,28)(H,29,30)/t15-,16-,17-,19-/m0/s1
InChIKeyVOYYEFHEBPGESS-DWRORGKVSA-N
XLogP1.04
TPSA144.83 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 51.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2S)-2-[[(3S,4S)-4-acetamido-3-hydroxy-6-methylheptanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2S)-3-methyl-2-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoic acid
CID 90070574
2-[[2-(3-hydroxybutanoylamino)-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 175102586
2-[[2-[(2-acetamido-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid;acetic acid
CID 171340718
2-[[2-[[3-hydroxy-4-[[3-methyl-2-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 123807497
4-[2-[[1,3-dihydroxy-6-methyl-4-[[3-methyl-2-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]heptyl]amino]propanoylamino]-3-hydroxy-6-methylheptanoic acid
CID 20746128
3-methyl-2-[[4-methyl-2-(methylamino)pentanoyl]amino]butanoic acid
CID 118551241
azane;(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid
CID 135397151
(3S,4S)-3-hydroxy-N-[(2S)-1-[[(4S,5S)-5-hydroxy-2-methyl-7-oxooctan-4-yl]amino]-1-oxopropan-2-yl]-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanamide
CID 160954246
(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 145458126
(2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 14446073
(4S)-4-[[(2S)-2-[[(2S)-2-[[(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 73354525
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 134825719

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(3S,4S)-4-acetamido-3-hydroxy-6-methylheptanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(3S,4S)-4-acetamido-3-hydroxy-6-methylheptanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid (CID 10574622) is (2S)-2-[[(2S)-2-[[(3S,4S)-4-acetamido-3-hydroxy-6-methylheptanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(3S,4S)-4-acetamido-3-hydroxy-6-methylheptanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(3S,4S)-4-acetamido-3-hydroxy-6-methylheptanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid is CC(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(3S,4S)-4-acetamido-3-hydroxy-6-methylheptanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?
The InChIKey is VOYYEFHEBPGESS-DWRORGKVSA-N. The full InChI is InChI=1S/C21H39N3O6/c1-11(2)8-15(22-14(7)25)17(26)10-18(27)23-16(9-12(3)4)20(28)24-19(13(5)6)21(29)30/h11-13,15-17,19,26H,8-10H2,1-7H3,(H,22,25)(H,23,27)(H,24,28)(H,29,30)/t15-,16-,17-,19-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(3S,4S)-4-acetamido-3-hydroxy-6-methylheptanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-2-[[(3S,4S)-4-acetamido-3-hydroxy-6-methylheptanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 429.56 g/mol, XLogP of 1.04, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(3S,4S)-4-acetamido-3-hydroxy-6-methylheptanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 10574622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).