2-[[(2S)-2-[[(2S)-1-[2-[(2-aminoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetic acid

C16H27N5O6 — CID 46908953

IUPAC2-[[(2S)-2-[[(2S)-1-[2-[(2-aminoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetic acid
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CN)C(=O)NCC(=O)O
InChIInChI=1S/C16H27N5O6/c1-9(2)14(16(27)19-8-13(24)25)20-15(26)10-4-3-5-21(10)12(23)7-18-11(22)6-17/h9-10,14H,3-8,17H2,1-2H3,(H,18,22)(H,19,27)(H,20,26)(H,24,25)/t10-,14-/m0/s1
InChIKeyRZLWXVQGGAFXGH-HZMBPMFUSA-N
MW385.42 g/mol
LogP-2.61
Rot. Bonds9

About 2-[[(2S)-2-[[(2S)-1-[2-[(2-aminoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetic acid

2-[[(2S)-2-[[(2S)-1-[2-[(2-aminoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetic acid (PubChem CID 46908953) has the molecular formula C16H27N5O6 and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-1-[2-[(2-aminoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[(2S)-1-[2-[(2-aminoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetic acid
PubChem CID46908953
Molecular FormulaC16H27N5O6
Molecular Weight385.42 g/mol
Exact Mass385.20
IUPAC Name2-[[(2S)-2-[[(2S)-1-[2-[(2-aminoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetic acid
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CN)C(=O)NCC(=O)O
InChIInChI=1S/C16H27N5O6/c1-9(2)14(16(27)19-8-13(24)25)20-15(26)10-4-3-5-21(10)12(23)7-18-11(22)6-17/h9-10,14H,3-8,17H2,1-2H3,(H,18,22)(H,19,27)(H,20,26)(H,24,25)/t10-,14-/m0/s1
InChIKeyRZLWXVQGGAFXGH-HZMBPMFUSA-N
XLogP-2.61
TPSA170.93 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 5-2.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-[[(2S)-2-[[(2S)-1-[2-[(2-aminoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetic acid with MolForge

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Related Compounds

1-[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 18492387
2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 46909056
2-[[2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid
CID 175723917
4-amino-5-[[2-[2-[(1-carboxy-2-methylpropyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18265528
2-[[1-[2-[(2-aminoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18487785
2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 175723949
2-[[2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 22610881
2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetic acid
CID 25151076
2-[[2-[2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylbutanoyl]amino]acetic acid
CID 23290700
2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 22655170
2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 18490545
2-[[1-[2-(2-aminopropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18235648

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2S)-1-[2-[(2-aminoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[[(2S)-1-[2-[(2-aminoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetic acid (CID 46908953) is 2-[[(2S)-2-[[(2S)-1-[2-[(2-aminoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[[(2S)-1-[2-[(2-aminoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[[(2S)-1-[2-[(2-aminoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetic acid is CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CN)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-2-[[(2S)-1-[2-[(2-aminoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetic acid?
The InChIKey is RZLWXVQGGAFXGH-HZMBPMFUSA-N. The full InChI is InChI=1S/C16H27N5O6/c1-9(2)14(16(27)19-8-13(24)25)20-15(26)10-4-3-5-21(10)12(23)7-18-11(22)6-17/h9-10,14H,3-8,17H2,1-2H3,(H,18,22)(H,19,27)(H,20,26)(H,24,25)/t10-,14-/m0/s1.
What are the key properties of 2-[[(2S)-2-[[(2S)-1-[2-[(2-aminoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetic acid?
2-[[(2S)-2-[[(2S)-1-[2-[(2-aminoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetic acid has a molecular weight of 385.42 g/mol, XLogP of -2.61, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[(2S)-1-[2-[(2-aminoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]acetic acid is sourced from PubChem (CID 46908953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).