(2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate

C21H33N3O4 — CID 7408572

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
SMILESCC(C)C[C@H](NC(=O)[C@@H]([NH3+])CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C21H33N3O4/c1-13(2)10-16(22)19(25)23-17(11-14(3)4)20(26)24-18(21(27)28)12-15-8-6-5-7-9-15/h5-9,13-14,16-18H,10-12,22H2,1-4H3,(H,23,25)(H,24,26)(H,27,28)/t16-,17-,18-/m0/s1
InChIKeyUBZGNBKMIJHOHL-BZSNNMDCSA-N
MW391.51 g/mol
LogP-0.35
Rot. Bonds11

About (2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate

(2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate (PubChem CID 7408572) has the molecular formula C21H33N3O4 and a molecular weight of 391.51 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
PubChem CID7408572
Molecular FormulaC21H33N3O4
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
SMILESCC(C)C[C@H](NC(=O)[C@@H]([NH3+])CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C21H33N3O4/c1-13(2)10-16(22)19(25)23-17(11-14(3)4)20(26)24-18(21(27)28)12-15-8-6-5-7-9-15/h5-9,13-14,16-18H,10-12,22H2,1-4H3,(H,23,25)(H,24,26)(H,27,28)/t16-,17-,18-/m0/s1
InChIKeyUBZGNBKMIJHOHL-BZSNNMDCSA-N
XLogP-0.35
TPSA125.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

(2S)-2-[[(2R)-2-azaniumyl-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 6992311
(2S)-2-[[2-[[(2R)-2-azaniumyl-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 6994675
(2R)-2-[[(2R)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate
CID 36688527
[(2S)-1-[[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium;(2S)-N-[(4S)-2,6-dimethyl-3-oxohept-1-en-4-yl]-2-methyl-3-phenylpropanamide;chloride
CID 157266086
(2S)-4-methyl-2-(methylamino)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]pentanamide
CID 122429933
(2S)-2-[[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoate
CID 7021872
(2R)-2-[[(2S)-4-methyl-2-[(2-sulfanylacetyl)amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 71414764
methyl (2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate
CID 159611704
2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18232416
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 10168344
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 7324596
2-[(2-acetamido-3-phenylpropanoyl)amino]-4-methylpentanamide
CID 14703982

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate (CID 7408572) is (2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate is CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?
The InChIKey is UBZGNBKMIJHOHL-BZSNNMDCSA-N. The full InChI is InChI=1S/C21H33N3O4/c1-13(2)10-16(22)19(25)23-17(11-14(3)4)20(26)24-18(21(27)28)12-15-8-6-5-7-9-15/h5-9,13-14,16-18H,10-12,22H2,1-4H3,(H,23,25)(H,24,26)(H,27,28)/t16-,17-,18-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate?
(2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate has a molecular weight of 391.51 g/mol, XLogP of -0.35, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 7408572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).