(2S)-2-[2-[[(1R)-1-carboxyethyl]carbamoylamino]ethylcarbamoylamino]propanoic acid

C10H18N4O6 — CID 11966085

IUPAC(2S)-2-[2-[[(1R)-1-carboxyethyl]carbamoylamino]ethylcarbamoylamino]propanoic acid
SMILESC[C@H](NC(=O)NCCNC(=O)N[C@H](C)C(=O)O)C(=O)O
InChIInChI=1S/C10H18N4O6/c1-5(7(15)16)13-9(19)11-3-4-12-10(20)14-6(2)8(17)18/h5-6H,3-4H2,1-2H3,(H,15,16)(H,17,18)(H2,11,13,19)(H2,12,14,20)/t5-,6+
InChIKeyRDVISZKVVPEWHR-OLQVQODUSA-N
MW290.28 g/mol
LogP-1.47
Rot. Bonds7

About (2S)-2-[2-[[(1R)-1-carboxyethyl]carbamoylamino]ethylcarbamoylamino]propanoic acid

(2S)-2-[2-[[(1R)-1-carboxyethyl]carbamoylamino]ethylcarbamoylamino]propanoic acid (PubChem CID 11966085) has the molecular formula C10H18N4O6 and a molecular weight of 290.28 g/mol. Its IUPAC name is (2S)-2-[2-[[(1R)-1-carboxyethyl]carbamoylamino]ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[[(1R)-1-carboxyethyl]carbamoylamino]ethylcarbamoylamino]propanoic acid
PubChem CID11966085
Molecular FormulaC10H18N4O6
Molecular Weight290.28 g/mol
Exact Mass290.12
IUPAC Name(2S)-2-[2-[[(1R)-1-carboxyethyl]carbamoylamino]ethylcarbamoylamino]propanoic acid
SMILESC[C@H](NC(=O)NCCNC(=O)N[C@H](C)C(=O)O)C(=O)O
InChIInChI=1S/C10H18N4O6/c1-5(7(15)16)13-9(19)11-3-4-12-10(20)14-6(2)8(17)18/h5-6H,3-4H2,1-2H3,(H,15,16)(H,17,18)(H2,11,13,19)(H2,12,14,20)/t5-,6+
InChIKeyRDVISZKVVPEWHR-OLQVQODUSA-N
XLogP-1.47
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.28
LogP ≤ 5-1.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 61403135
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CID 104763805
2-(1-carboxyethylcarbamoylamino)propanoic acid
CID 14332788
(2S)-2-[2-(diethylamino)ethylcarbamoylamino]propanoic acid
CID 61184562
(2R)-2-(3-methylsulfinylbutylcarbamoylamino)propanoic acid
CID 104866570
(2S)-2-[4-(dimethylamino)butylcarbamoylamino]propanoic acid
CID 78979186
(2R)-2-(4,4,4-trifluorobutylcarbamoylamino)propanoic acid
CID 115521291
(2S)-2-[(2-amino-2-oxoethyl)carbamoylamino]propanoic acid
CID 30111500
(2R)-2-[(3-methyl-2-propan-2-ylbutyl)carbamoylamino]propanoic acid
CID 102907124
(2S)-2-(2,2-difluoroethylcarbamoylamino)propanoic acid
CID 115408123
(2R)-2-(2,2-dimethylpropylcarbamoylamino)propanoic acid
CID 78971835
2-(2-propylsulfonylethylcarbamoylamino)propanoic acid
CID 106722813

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[[(1R)-1-carboxyethyl]carbamoylamino]ethylcarbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-[2-[[(1R)-1-carboxyethyl]carbamoylamino]ethylcarbamoylamino]propanoic acid (CID 11966085) is (2S)-2-[2-[[(1R)-1-carboxyethyl]carbamoylamino]ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[2-[[(1R)-1-carboxyethyl]carbamoylamino]ethylcarbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[2-[[(1R)-1-carboxyethyl]carbamoylamino]ethylcarbamoylamino]propanoic acid is C[C@H](NC(=O)NCCNC(=O)N[C@H](C)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[2-[[(1R)-1-carboxyethyl]carbamoylamino]ethylcarbamoylamino]propanoic acid?
The InChIKey is RDVISZKVVPEWHR-OLQVQODUSA-N. The full InChI is InChI=1S/C10H18N4O6/c1-5(7(15)16)13-9(19)11-3-4-12-10(20)14-6(2)8(17)18/h5-6H,3-4H2,1-2H3,(H,15,16)(H,17,18)(H2,11,13,19)(H2,12,14,20)/t5-,6+.
What are the key properties of (2S)-2-[2-[[(1R)-1-carboxyethyl]carbamoylamino]ethylcarbamoylamino]propanoic acid?
(2S)-2-[2-[[(1R)-1-carboxyethyl]carbamoylamino]ethylcarbamoylamino]propanoic acid has a molecular weight of 290.28 g/mol, XLogP of -1.47, 7 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[[(1R)-1-carboxyethyl]carbamoylamino]ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 11966085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).