(2S)-2-[[2-(carbamoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoate

C9H12N5O4- — CID 7282732

IUPAC(2S)-2-[[2-(carbamoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoate
SMILESNC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]
InChIInChI=1S/C9H13N5O4/c10-9(18)12-3-7(15)14-6(8(16)17)1-5-2-11-4-13-5/h2,4,6H,1,3H2,(H,11,13)(H,14,15)(H,16,17)(H3,10,12,18)/p-1/t6-/m0/s1
InChIKeyRNOHOHHBGLHDBO-LURJTMIESA-M
MW254.23 g/mol
LogP-3.14
Rot. Bonds6

About (2S)-2-[[2-(carbamoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoate

(2S)-2-[[2-(carbamoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoate (PubChem CID 7282732) has the molecular formula C9H12N5O4- and a molecular weight of 254.23 g/mol. Its IUPAC name is (2S)-2-[[2-(carbamoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Name(2S)-2-[[2-(carbamoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoate
PubChem CID7282732
Molecular FormulaC9H12N5O4-
Molecular Weight254.23 g/mol
Exact Mass254.09
IUPAC Name(2S)-2-[[2-(carbamoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoate
SMILESNC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]
InChIInChI=1S/C9H13N5O4/c10-9(18)12-3-7(15)14-6(8(16)17)1-5-2-11-4-13-5/h2,4,6H,1,3H2,(H,11,13)(H,14,15)(H,16,17)(H3,10,12,18)/p-1/t6-/m0/s1
InChIKeyRNOHOHHBGLHDBO-LURJTMIESA-M
XLogP-3.14
TPSA153.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 5-3.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-acetamido-3-(1H-imidazol-5-yl)propanoate
CID 23278346
(2R)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanamide
CID 92523863
N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-4-methylpentanamide
CID 70890007
2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 135238695
(2S)-2-[(2-acetamidoacetyl)amino]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-3-(1H-imidazol-5-yl)propanamide
CID 101486858
(2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 83113392
(2S)-2-hydrazinyl-3-(1H-imidazol-5-yl)propanamide
CID 18651854
2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18485684
(2S)-2-(3-hydroxypropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 14308140
S-[(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]sulfanyl (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanethioate
CID 87745263
5-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 18480103
2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetic acid
CID 175902660

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(carbamoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of (2S)-2-[[2-(carbamoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoate (CID 7282732) is (2S)-2-[[2-(carbamoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for (2S)-2-[[2-(carbamoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for (2S)-2-[[2-(carbamoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoate is NC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-].
What is the InChIKey of (2S)-2-[[2-(carbamoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is RNOHOHHBGLHDBO-LURJTMIESA-M. The full InChI is InChI=1S/C9H13N5O4/c10-9(18)12-3-7(15)14-6(8(16)17)1-5-2-11-4-13-5/h2,4,6H,1,3H2,(H,11,13)(H,14,15)(H,16,17)(H3,10,12,18)/p-1/t6-/m0/s1.
What are the key properties of (2S)-2-[[2-(carbamoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoate?
(2S)-2-[[2-(carbamoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 254.23 g/mol, XLogP of -3.14, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(carbamoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 7282732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).