(2S)-3-[[4-[(carbamoylamino)methyl]benzoyl]amino]-2-hydroxypropanoic acid

C12H15N3O5 — CID 107833643

IUPAC(2S)-3-[[4-[(carbamoylamino)methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESNC(=O)NCc1ccc(C(=O)NC[C@H](O)C(=O)O)cc1
InChIInChI=1S/C12H15N3O5/c13-12(20)15-5-7-1-3-8(4-2-7)10(17)14-6-9(16)11(18)19/h1-4,9,16H,5-6H2,(H,14,17)(H,18,19)(H3,13,15,20)/t9-/m0/s1
InChIKeyKTNBNYHWFNNBMA-VIFPVBQESA-N
MW281.27 g/mol
LogP-0.97
Rot. Bonds6

About (2S)-3-[[4-[(carbamoylamino)methyl]benzoyl]amino]-2-hydroxypropanoic acid

(2S)-3-[[4-[(carbamoylamino)methyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 107833643) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is (2S)-3-[[4-[(carbamoylamino)methyl]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[[4-[(carbamoylamino)methyl]benzoyl]amino]-2-hydroxypropanoic acid
PubChem CID107833643
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name(2S)-3-[[4-[(carbamoylamino)methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESNC(=O)NCc1ccc(C(=O)NC[C@H](O)C(=O)O)cc1
InChIInChI=1S/C12H15N3O5/c13-12(20)15-5-7-1-3-8(4-2-7)10(17)14-6-9(16)11(18)19/h1-4,9,16H,5-6H2,(H,14,17)(H,18,19)(H3,13,15,20)/t9-/m0/s1
InChIKeyKTNBNYHWFNNBMA-VIFPVBQESA-N
XLogP-0.97
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 5-0.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(carbamoylamino)methyl]-N-[(2R)-2-hydroxypropyl]benzamide
CID 83031405
(2S)-3-[[4-(aminomethyl)benzoyl]amino]-2-hydroxypropanoic acid
CID 114006820
2-hydroxy-3-[(4-iodobenzoyl)amino]propanoic acid
CID 66167865
4-[(carbamoylamino)methyl]-N-methylbenzamide
CID 39969427
(2S)-3-[[4-(dimethylamino)benzoyl]amino]-2-hydroxypropanoic acid
CID 107833075
N-(2-amino-2-methylpropyl)-4-[(carbamoylamino)methyl]benzamide
CID 119626305
4-[(carbamoylamino)methyl]-N-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]benzamide
CID 31363572
methyl 2-[[4-[(carbamoylamino)methyl]benzoyl]amino]acetate
CID 43406999
(2S)-2-[[2-[[4-[(carbamoylamino)methyl]benzoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120695148
4-[(carbamoylamino)methyl]-N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]benzamide
CID 51981001
methyl 2-[[4-[(carbamoylamino)methyl]benzoyl]amino]propanoate
CID 60669043
4-[(carbamoylamino)methyl]-N-[(2R)-1-hydroxypropan-2-yl]benzamide
CID 79027939

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[4-[(carbamoylamino)methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[[4-[(carbamoylamino)methyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 107833643) is (2S)-3-[[4-[(carbamoylamino)methyl]benzoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[[4-[(carbamoylamino)methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[[4-[(carbamoylamino)methyl]benzoyl]amino]-2-hydroxypropanoic acid is NC(=O)NCc1ccc(C(=O)NC[C@H](O)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[[4-[(carbamoylamino)methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is KTNBNYHWFNNBMA-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15N3O5/c13-12(20)15-5-7-1-3-8(4-2-7)10(17)14-6-9(16)11(18)19/h1-4,9,16H,5-6H2,(H,14,17)(H,18,19)(H3,13,15,20)/t9-/m0/s1.
What are the key properties of (2S)-3-[[4-[(carbamoylamino)methyl]benzoyl]amino]-2-hydroxypropanoic acid?
(2S)-3-[[4-[(carbamoylamino)methyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 281.27 g/mol, XLogP of -0.97, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[4-[(carbamoylamino)methyl]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 107833643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).