2-[[2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]propanoyl]amino]acetyl]amino]acetic acid

C14H17ClN4O5 — CID 126563216

IUPAC2-[[2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]propanoyl]amino]acetyl]amino]acetic acid
SMILESC[C@H](NC(=O)Nc1ccc(Cl)cc1)C(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C14H17ClN4O5/c1-8(13(23)17-6-11(20)16-7-12(21)22)18-14(24)19-10-4-2-9(15)3-5-10/h2-5,8H,6-7H2,1H3,(H,16,20)(H,17,23)(H,21,22)(H2,18,19,24)/t8-/m0/s1
InChIKeyUVNUDYQNNKMVCC-QMMMGPOBSA-N
MW356.77 g/mol
LogP0.17
Rot. Bonds7

About 2-[[2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]propanoyl]amino]acetyl]amino]acetic acid

2-[[2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]propanoyl]amino]acetyl]amino]acetic acid (PubChem CID 126563216) has the molecular formula C14H17ClN4O5 and a molecular weight of 356.77 g/mol. Its IUPAC name is 2-[[2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]propanoyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]propanoyl]amino]acetyl]amino]acetic acid
PubChem CID126563216
Molecular FormulaC14H17ClN4O5
Molecular Weight356.77 g/mol
Exact Mass356.09
IUPAC Name2-[[2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]propanoyl]amino]acetyl]amino]acetic acid
SMILESC[C@H](NC(=O)Nc1ccc(Cl)cc1)C(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C14H17ClN4O5/c1-8(13(23)17-6-11(20)16-7-12(21)22)18-14(24)19-10-4-2-9(15)3-5-10/h2-5,8H,6-7H2,1H3,(H,16,20)(H,17,23)(H,21,22)(H2,18,19,24)/t8-/m0/s1
InChIKeyUVNUDYQNNKMVCC-QMMMGPOBSA-N
XLogP0.17
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 50.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]propanoyl]amino]acetyl]amino]acetic acid with MolForge

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Related Compounds

2-[[2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]acetyl]amino]acetic acid
CID 61478804
(2S)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-(phenylcarbamoylamino)propanamide
CID 94441497
4-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 81066307
2-[(4-chlorophenyl)carbamoylamino]-N-cyclopentylpropanamide
CID 47075783
N-(2-aminoethyl)-2-(phenylcarbamoylamino)propanamide;hydrochloride
CID 119383618
2-[[2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 101151663
2-[(4-chlorophenyl)carbamoylamino]-N-(2-fluorophenyl)propanamide
CID 110407940
2-[[2-(4-chloroanilino)-2-oxoethyl]amino]-N-ethylpropanamide
CID 60696183
(2R)-2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 40551472
2-[[2-[2-(thiophene-2-carbonylamino)propanoylamino]acetyl]amino]acetic acid
CID 43388110
tert-butyl (2R)-2-[(4-chlorophenyl)carbamoylamino]propanoate
CID 80979261
2-[[2-[(3-chlorophenyl)carbamoylamino]acetyl]amino]acetic acid
CID 5003130

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]propanoyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]propanoyl]amino]acetyl]amino]acetic acid (CID 126563216) is 2-[[2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]propanoyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]propanoyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]propanoyl]amino]acetyl]amino]acetic acid is C[C@H](NC(=O)Nc1ccc(Cl)cc1)C(=O)NCC(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]propanoyl]amino]acetyl]amino]acetic acid?
The InChIKey is UVNUDYQNNKMVCC-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H17ClN4O5/c1-8(13(23)17-6-11(20)16-7-12(21)22)18-14(24)19-10-4-2-9(15)3-5-10/h2-5,8H,6-7H2,1H3,(H,16,20)(H,17,23)(H,21,22)(H2,18,19,24)/t8-/m0/s1.
What are the key properties of 2-[[2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]propanoyl]amino]acetyl]amino]acetic acid?
2-[[2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]propanoyl]amino]acetyl]amino]acetic acid has a molecular weight of 356.77 g/mol, XLogP of 0.17, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]propanoyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 126563216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).