(2S)-2-amino-3-(3-aminopropylcarbamoylamino)propanoic acid

C7H16N4O3 — CID 89124095

IUPAC(2S)-2-amino-3-(3-aminopropylcarbamoylamino)propanoic acid
SMILESNCCCNC(=O)NC[C@H](N)C(=O)O
InChIInChI=1S/C7H16N4O3/c8-2-1-3-10-7(14)11-4-5(9)6(12)13/h5H,1-4,8-9H2,(H,12,13)(H2,10,11,14)/t5-/m0/s1
InChIKeyGYAUESSIEPJZJX-YFKPBYRVSA-N
MW204.23 g/mol
LogP-1.95
Rot. Bonds6

About (2S)-2-amino-3-(3-aminopropylcarbamoylamino)propanoic acid

(2S)-2-amino-3-(3-aminopropylcarbamoylamino)propanoic acid (PubChem CID 89124095) has the molecular formula C7H16N4O3 and a molecular weight of 204.23 g/mol. Its IUPAC name is (2S)-2-amino-3-(3-aminopropylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(3-aminopropylcarbamoylamino)propanoic acid
PubChem CID89124095
Molecular FormulaC7H16N4O3
Molecular Weight204.23 g/mol
Exact Mass204.12
IUPAC Name(2S)-2-amino-3-(3-aminopropylcarbamoylamino)propanoic acid
SMILESNCCCNC(=O)NC[C@H](N)C(=O)O
InChIInChI=1S/C7H16N4O3/c8-2-1-3-10-7(14)11-4-5(9)6(12)13/h5H,1-4,8-9H2,(H,12,13)(H2,10,11,14)/t5-/m0/s1
InChIKeyGYAUESSIEPJZJX-YFKPBYRVSA-N
XLogP-1.95
TPSA130.47 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 5-1.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminopropyl)-3-(2-methylpropyl)urea
CID 117235685
1-(2-aminoethyl)-3-(3-aminopropyl)urea
CID 154943147
2-amino-3-[(2-aminoacetyl)amino]propanoic acid
CID 14721793
4-aminobutylcarbamic acid;2,6-diaminohexanoic acid
CID 174985893
3-aminopropylcarbamic acid
CID 3023499
(2S)-2-(3-aminopropylcarbamoylamino)-3-methylbutanoic acid
CID 62275364
(2S)-2-amino-3-(carbamoylamino)propanoic acid;hydrochloride
CID 24854389
1-(3-aminopropyl)-3-octadecylurea
CID 54170703
2-[(2-aminoethylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid
CID 107474087
(2S)-2-amino-6-(dodecylcarbamoylamino)hexanoic acid
CID 15825732
(2S)-2-(3-aminopropylcarbamoylamino)-4-methylpentanoic acid
CID 62273310
(2S)-2-amino-5-(carbamoylcarbamoylamino)pentanoic acid
CID 101417077

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3-aminopropylcarbamoylamino)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(3-aminopropylcarbamoylamino)propanoic acid (CID 89124095) is (2S)-2-amino-3-(3-aminopropylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(3-aminopropylcarbamoylamino)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(3-aminopropylcarbamoylamino)propanoic acid is NCCCNC(=O)NC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(3-aminopropylcarbamoylamino)propanoic acid?
The InChIKey is GYAUESSIEPJZJX-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H16N4O3/c8-2-1-3-10-7(14)11-4-5(9)6(12)13/h5H,1-4,8-9H2,(H,12,13)(H2,10,11,14)/t5-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3-aminopropylcarbamoylamino)propanoic acid?
(2S)-2-amino-3-(3-aminopropylcarbamoylamino)propanoic acid has a molecular weight of 204.23 g/mol, XLogP of -1.95, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3-aminopropylcarbamoylamino)propanoic acid is sourced from PubChem (CID 89124095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).