2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid

C14H23N5O4 — CID 145456161

IUPAC2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)O
InChIInChI=1S/C14H23N5O4/c1-3-8(2)12(15)14(23)19-10(4-9-5-16-7-18-9)13(22)17-6-11(20)21/h5,7-8,10,12H,3-4,6,15H2,1-2H3,(H,16,18)(H,17,22)(H,19,23)(H,20,21)/t8-,10-,12-/m0/s1
InChIKeyUASTVUQJMLZWGG-PEXQALLHSA-N
MW325.37 g/mol
LogP-0.99
Rot. Bonds9

About 2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid

2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid (PubChem CID 145456161) has the molecular formula C14H23N5O4 and a molecular weight of 325.37 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
PubChem CID145456161
Molecular FormulaC14H23N5O4
Molecular Weight325.37 g/mol
Exact Mass325.18
IUPAC Name2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)O
InChIInChI=1S/C14H23N5O4/c1-3-8(2)12(15)14(23)19-10(4-9-5-16-7-18-9)13(22)17-6-11(20)21/h5,7-8,10,12H,3-4,6,15H2,1-2H3,(H,16,18)(H,17,22)(H,19,23)(H,20,21)/t8-,10-,12-/m0/s1
InChIKeyUASTVUQJMLZWGG-PEXQALLHSA-N
XLogP-0.99
TPSA150.20 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 5-0.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
CID 18294772
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 18294764
2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18221760
2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103869358
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
CID 18488452
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid
CID 18294769
3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid
CID 18501870
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid
CID 22702237
4-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid
CID 18294767
(3S)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-[[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 46869184
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18294804
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 18294907

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid (CID 145456161) is 2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid is CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid?
The InChIKey is UASTVUQJMLZWGG-PEXQALLHSA-N. The full InChI is InChI=1S/C14H23N5O4/c1-3-8(2)12(15)14(23)19-10(4-9-5-16-7-18-9)13(22)17-6-11(20)21/h5,7-8,10,12H,3-4,6,15H2,1-2H3,(H,16,18)(H,17,22)(H,19,23)(H,20,21)/t8-,10-,12-/m0/s1.
What are the key properties of 2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid?
2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid has a molecular weight of 325.37 g/mol, XLogP of -0.99, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid is sourced from PubChem (CID 145456161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).