(2S)-2-[[2-[[4-[(carbamoylamino)methyl]benzoyl]amino]acetyl]amino]-4-methylpentanoic acid

C17H24N4O5 — CID 120695148

IUPAC(2S)-2-[[2-[[4-[(carbamoylamino)methyl]benzoyl]amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1ccc(CNC(N)=O)cc1)C(=O)O
InChIInChI=1S/C17H24N4O5/c1-10(2)7-13(16(24)25)21-14(22)9-19-15(23)12-5-3-11(4-6-12)8-20-17(18)26/h3-6,10,13H,7-9H2,1-2H3,(H,19,23)(H,21,22)(H,24,25)(H3,18,20,26)/t13-/m0/s1
InChIKeyHDEHQJGSNZJZAU-ZDUSSCGKSA-N
MW364.40 g/mol
LogP0.20
Rot. Bonds9

About (2S)-2-[[2-[[4-[(carbamoylamino)methyl]benzoyl]amino]acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[[4-[(carbamoylamino)methyl]benzoyl]amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 120695148) has the molecular formula C17H24N4O5 and a molecular weight of 364.40 g/mol. Its IUPAC name is (2S)-2-[[2-[[4-[(carbamoylamino)methyl]benzoyl]amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[4-[(carbamoylamino)methyl]benzoyl]amino]acetyl]amino]-4-methylpentanoic acid
PubChem CID120695148
Molecular FormulaC17H24N4O5
Molecular Weight364.40 g/mol
Exact Mass364.17
IUPAC Name(2S)-2-[[2-[[4-[(carbamoylamino)methyl]benzoyl]amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)c1ccc(CNC(N)=O)cc1)C(=O)O
InChIInChI=1S/C17H24N4O5/c1-10(2)7-13(16(24)25)21-14(22)9-19-15(23)12-5-3-11(4-6-12)8-20-17(18)26/h3-6,10,13H,7-9H2,1-2H3,(H,19,23)(H,21,22)(H,24,25)(H3,18,20,26)/t13-/m0/s1
InChIKeyHDEHQJGSNZJZAU-ZDUSSCGKSA-N
XLogP0.20
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 50.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-[[4-[(carbamoylamino)methyl]benzoyl]amino]acetyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-[[4-(methoxymethyl)benzoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120694973
(2S)-2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695696
(2S)-4-methyl-2-[[2-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]acetyl]amino]pentanoic acid
CID 120695655
(2S)-2-[[2-[(4-amino-3-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120694578
methyl 2-[[4-[(carbamoylamino)methyl]benzoyl]amino]acetate
CID 43406999
(2S)-2-[(4-ethylbenzoyl)amino]-4-methylpentanoic acid
CID 971688
4-[(carbamoylamino)methyl]-N-[(2R)-2-hydroxypropyl]benzamide
CID 83031405
(2S)-2-[[2-[(4-chloro-3-methoxybenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120694598
4-[(carbamoylamino)methyl]-N-[(2R)-1-hydroxypropan-2-yl]benzamide
CID 79027939
methyl 2-[[4-[(carbamoylamino)methyl]benzoyl]amino]propanoate
CID 60669043
(2S)-3-[[4-[(carbamoylamino)methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 107833643
(2S)-4-methyl-2-[[4-[(thiophene-2-carbonylamino)methyl]benzoyl]amino]pentanoic acid
CID 119361616

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[4-[(carbamoylamino)methyl]benzoyl]amino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[[4-[(carbamoylamino)methyl]benzoyl]amino]acetyl]amino]-4-methylpentanoic acid (CID 120695148) is (2S)-2-[[2-[[4-[(carbamoylamino)methyl]benzoyl]amino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[4-[(carbamoylamino)methyl]benzoyl]amino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[[4-[(carbamoylamino)methyl]benzoyl]amino]acetyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)CNC(=O)c1ccc(CNC(N)=O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[4-[(carbamoylamino)methyl]benzoyl]amino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is HDEHQJGSNZJZAU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24N4O5/c1-10(2)7-13(16(24)25)21-14(22)9-19-15(23)12-5-3-11(4-6-12)8-20-17(18)26/h3-6,10,13H,7-9H2,1-2H3,(H,19,23)(H,21,22)(H,24,25)(H3,18,20,26)/t13-/m0/s1.
What are the key properties of (2S)-2-[[2-[[4-[(carbamoylamino)methyl]benzoyl]amino]acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[[4-[(carbamoylamino)methyl]benzoyl]amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 364.40 g/mol, XLogP of 0.20, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[4-[(carbamoylamino)methyl]benzoyl]amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 120695148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).