2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]acetic acid

C9H17N3O4 — CID 7004847

IUPAC2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]acetic acid
SMILESCC(C)[C@H](N)C(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C9H17N3O4/c1-5(2)8(10)9(16)12-3-6(13)11-4-7(14)15/h5,8H,3-4,10H2,1-2H3,(H,11,13)(H,12,16)(H,14,15)/t8-/m0/s1
InChIKeyPIFJAFRUVWZRKR-QMMMGPOBSA-N
MW231.25 g/mol
LogP-1.71
Rot. Bonds6

About 2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]acetic acid

2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]acetic acid (PubChem CID 7004847) has the molecular formula C9H17N3O4 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]acetic acid
PubChem CID7004847
Molecular FormulaC9H17N3O4
Molecular Weight231.25 g/mol
Exact Mass231.12
IUPAC Name2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]acetic acid
SMILESCC(C)[C@H](N)C(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C9H17N3O4/c1-5(2)8(10)9(16)12-3-6(13)11-4-7(14)15/h5,8H,3-4,10H2,1-2H3,(H,11,13)(H,12,16)(H,14,15)/t8-/m0/s1
InChIKeyPIFJAFRUVWZRKR-QMMMGPOBSA-N
XLogP-1.71
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-1.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]acetic acid with MolForge

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Related Compounds

2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetic acid
CID 6993111
2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 22336890
2-[[2-(2-aminopropanoylamino)acetyl]amino]acetic acid;hydrate
CID 86146096
2-[[(3S)-2,3-diaminobutanoyl]amino]acetic acid;2-methylpropane
CID 143300236
(2S)-2-amino-N-[2-(butylamino)-2-oxoethyl]-3-methylbutanamide
CID 82962524
(2S,3R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
CID 104965307
(2R)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3,3-dimethylbutanoic acid
CID 103927284
(2R)-2-amino-3-methyl-N-(2-methylprop-2-enyl)butanamide
CID 104940094
2-amino-N-(3,4-diamino-2,4-dioxobutyl)-3-methylbutanamide
CID 174452502
(2S)-2-amino-3-methyl-N-[2-(4-methylpentan-2-ylamino)-2-oxoethyl]butanamide
CID 82961438
methyl 2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]propanoate
CID 82961827
(2S)-2-amino-N-[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-oxoethyl]-3-methylbutanamide
CID 107852819

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]acetic acid (CID 7004847) is 2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]acetic acid is CC(C)[C@H](N)C(=O)NCC(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]acetic acid?
The InChIKey is PIFJAFRUVWZRKR-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H17N3O4/c1-5(2)8(10)9(16)12-3-6(13)11-4-7(14)15/h5,8H,3-4,10H2,1-2H3,(H,11,13)(H,12,16)(H,14,15)/t8-/m0/s1.
What are the key properties of 2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]acetic acid?
2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]acetic acid has a molecular weight of 231.25 g/mol, XLogP of -1.71, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 7004847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).