(2S)-2-[[(2S)-2-[[(2S)-2-aminobutanoyl]-methylamino]-3-methylbutanoyl]amino]butanedioic acid

C14H25N3O6 — CID 175750227

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-aminobutanoyl]-methylamino]-3-methylbutanoyl]amino]butanedioic acid
SMILESCC[C@H](N)C(=O)N(C)[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C
InChIInChI=1S/C14H25N3O6/c1-5-8(15)13(21)17(4)11(7(2)3)12(20)16-9(14(22)23)6-10(18)19/h7-9,11H,5-6,15H2,1-4H3,(H,16,20)(H,18,19)(H,22,23)/t8-,9-,11-/m0/s1
InChIKeyZUIDCIFPBDCTQH-QXEWZRGKSA-N
MW331.37 g/mol
LogP-0.75
Rot. Bonds9

About (2S)-2-[[(2S)-2-[[(2S)-2-aminobutanoyl]-methylamino]-3-methylbutanoyl]amino]butanedioic acid

(2S)-2-[[(2S)-2-[[(2S)-2-aminobutanoyl]-methylamino]-3-methylbutanoyl]amino]butanedioic acid (PubChem CID 175750227) has the molecular formula C14H25N3O6 and a molecular weight of 331.37 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-aminobutanoyl]-methylamino]-3-methylbutanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-aminobutanoyl]-methylamino]-3-methylbutanoyl]amino]butanedioic acid
PubChem CID175750227
Molecular FormulaC14H25N3O6
Molecular Weight331.37 g/mol
Exact Mass331.17
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-aminobutanoyl]-methylamino]-3-methylbutanoyl]amino]butanedioic acid
SMILESCC[C@H](N)C(=O)N(C)[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C
InChIInChI=1S/C14H25N3O6/c1-5-8(15)13(21)17(4)11(7(2)3)12(20)16-9(14(22)23)6-10(18)19/h7-9,11H,5-6,15H2,1-4H3,(H,16,20)(H,18,19)(H,22,23)/t8-,9-,11-/m0/s1
InChIKeyZUIDCIFPBDCTQH-QXEWZRGKSA-N
XLogP-0.75
TPSA150.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 5-0.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-aminobutanoyl]-methylamino]-3-methylbutanoyl]amino]butanedioic acid with MolForge

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Related Compounds

(2S)-2-[(2-amino-3-carboxypropanoyl)amino]butanedioic acid
CID 87433801
(2R)-4-amino-2-(2-aminobutanoylamino)-4-oxobutanoic acid
CID 103870245
(2R)-4-amino-2-[[(2S)-2-aminobutanoyl]amino]-4-oxobutanoic acid
CID 103870339
(2S)-4-amino-2-[[(2R)-2-aminobutanoyl]amino]-4-oxobutanoic acid
CID 103870179
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18501865
3-amino-4-(1-carboxypropylamino)-4-oxobutanoic acid
CID 64895943
(2S)-2-amino-N-methyl-N-(3-methylbutan-2-yl)butanamide
CID 79024933
(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]butanedioic acid
CID 175747681
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]butanedioic acid
CID 87647599
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 175785788
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
CID 18306052
2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]butanedioic acid
CID 18221775

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-aminobutanoyl]-methylamino]-3-methylbutanoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-aminobutanoyl]-methylamino]-3-methylbutanoyl]amino]butanedioic acid (CID 175750227) is (2S)-2-[[(2S)-2-[[(2S)-2-aminobutanoyl]-methylamino]-3-methylbutanoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-aminobutanoyl]-methylamino]-3-methylbutanoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-aminobutanoyl]-methylamino]-3-methylbutanoyl]amino]butanedioic acid is CC[C@H](N)C(=O)N(C)[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-aminobutanoyl]-methylamino]-3-methylbutanoyl]amino]butanedioic acid?
The InChIKey is ZUIDCIFPBDCTQH-QXEWZRGKSA-N. The full InChI is InChI=1S/C14H25N3O6/c1-5-8(15)13(21)17(4)11(7(2)3)12(20)16-9(14(22)23)6-10(18)19/h7-9,11H,5-6,15H2,1-4H3,(H,16,20)(H,18,19)(H,22,23)/t8-,9-,11-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-aminobutanoyl]-methylamino]-3-methylbutanoyl]amino]butanedioic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-aminobutanoyl]-methylamino]-3-methylbutanoyl]amino]butanedioic acid has a molecular weight of 331.37 g/mol, XLogP of -0.75, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-aminobutanoyl]-methylamino]-3-methylbutanoyl]amino]butanedioic acid is sourced from PubChem (CID 175750227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).