(2R)-2-amino-3-[[(2S)-2-(naphthalen-1-ylamino)propanoyl]amino]-3-oxopropane-1-sulfonic acid

C16H19N3O5S — CID 177083389

IUPAC(2R)-2-amino-3-[[(2S)-2-(naphthalen-1-ylamino)propanoyl]amino]-3-oxopropane-1-sulfonic acid
SMILESC[C@H](Nc1cccc2ccccc12)C(=O)NC(=O)[C@@H](N)CS(=O)(=O)O
InChIInChI=1S/C16H19N3O5S/c1-10(15(20)19-16(21)13(17)9-25(22,23)24)18-14-8-4-6-11-5-2-3-7-12(11)14/h2-8,10,13,18H,9,17H2,1H3,(H,19,20,21)(H,22,23,24)/t10-,13-/m0/s1
InChIKeyNUUDZDKIPJKEKS-GWCFXTLKSA-N
MW365.41 g/mol
LogP0.50
Rot. Bonds6

About (2R)-2-amino-3-[[(2S)-2-(naphthalen-1-ylamino)propanoyl]amino]-3-oxopropane-1-sulfonic acid

(2R)-2-amino-3-[[(2S)-2-(naphthalen-1-ylamino)propanoyl]amino]-3-oxopropane-1-sulfonic acid (PubChem CID 177083389) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is (2R)-2-amino-3-[[(2S)-2-(naphthalen-1-ylamino)propanoyl]amino]-3-oxopropane-1-sulfonic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[[(2S)-2-(naphthalen-1-ylamino)propanoyl]amino]-3-oxopropane-1-sulfonic acid
PubChem CID177083389
Molecular FormulaC16H19N3O5S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Name(2R)-2-amino-3-[[(2S)-2-(naphthalen-1-ylamino)propanoyl]amino]-3-oxopropane-1-sulfonic acid
SMILESC[C@H](Nc1cccc2ccccc12)C(=O)NC(=O)[C@@H](N)CS(=O)(=O)O
InChIInChI=1S/C16H19N3O5S/c1-10(15(20)19-16(21)13(17)9-25(22,23)24)18-14-8-4-6-11-5-2-3-7-12(11)14/h2-8,10,13,18H,9,17H2,1H3,(H,19,20,21)(H,22,23,24)/t10-,13-/m0/s1
InChIKeyNUUDZDKIPJKEKS-GWCFXTLKSA-N
XLogP0.50
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

azane;(2S)-2-(naphthalen-1-ylamino)propanoic acid
CID 66694712
N-(2-methoxyethyl)-2-(naphthalen-1-ylamino)propanamide
CID 43086869
(2R)-2-(2-fluoroanilino)-N-naphthalen-1-ylpropanamide
CID 7872612
1-N'-naphthalen-1-ylethane-1,1-diamine;dihydrochloride
CID 174599012
1-(naphthalen-1-ylamino)butane-1-sulfonic acid
CID 154373695
(2S)-2-(4-fluoroanilino)-N-naphthalen-1-ylpropanamide
CID 32736092
N-naphthalen-1-yl-2-(propylsulfonylamino)propanamide
CID 67204882
2-anilinoacetic acid;2-(naphthalen-1-ylamino)propanoic acid
CID 77283479
2-(naphthalen-1-ylamino)propan-1-ol
CID 19963404
(2S)-2-(naphthalen-1-ylamino)-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)propanamide
CID 71662776
3-amino-4-(naphthalen-1-ylamino)-4-oxobutanoic acid
CID 64896628
(2R)-2-(1-benzothiophen-3-ylamino)propanoic acid;(2R)-2-(naphthalen-1-ylamino)propanoic acid
CID 71272007

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[[(2S)-2-(naphthalen-1-ylamino)propanoyl]amino]-3-oxopropane-1-sulfonic acid?
The IUPAC name of (2R)-2-amino-3-[[(2S)-2-(naphthalen-1-ylamino)propanoyl]amino]-3-oxopropane-1-sulfonic acid (CID 177083389) is (2R)-2-amino-3-[[(2S)-2-(naphthalen-1-ylamino)propanoyl]amino]-3-oxopropane-1-sulfonic acid.
What is the SMILES notation for (2R)-2-amino-3-[[(2S)-2-(naphthalen-1-ylamino)propanoyl]amino]-3-oxopropane-1-sulfonic acid?
The canonical SMILES for (2R)-2-amino-3-[[(2S)-2-(naphthalen-1-ylamino)propanoyl]amino]-3-oxopropane-1-sulfonic acid is C[C@H](Nc1cccc2ccccc12)C(=O)NC(=O)[C@@H](N)CS(=O)(=O)O.
What is the InChIKey of (2R)-2-amino-3-[[(2S)-2-(naphthalen-1-ylamino)propanoyl]amino]-3-oxopropane-1-sulfonic acid?
The InChIKey is NUUDZDKIPJKEKS-GWCFXTLKSA-N. The full InChI is InChI=1S/C16H19N3O5S/c1-10(15(20)19-16(21)13(17)9-25(22,23)24)18-14-8-4-6-11-5-2-3-7-12(11)14/h2-8,10,13,18H,9,17H2,1H3,(H,19,20,21)(H,22,23,24)/t10-,13-/m0/s1.
What are the key properties of (2R)-2-amino-3-[[(2S)-2-(naphthalen-1-ylamino)propanoyl]amino]-3-oxopropane-1-sulfonic acid?
(2R)-2-amino-3-[[(2S)-2-(naphthalen-1-ylamino)propanoyl]amino]-3-oxopropane-1-sulfonic acid has a molecular weight of 365.41 g/mol, XLogP of 0.50, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[[(2S)-2-(naphthalen-1-ylamino)propanoyl]amino]-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 177083389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).